25569930 -OEChem-04262420253D 55 58 0 0 0 0 0 0 0999 V2000 4.6122 -1.3422 -0.9005 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 -1.2503 -2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -2.3052 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 -2.9768 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -1.5142 -0.5538 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 -0.8050 0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 1.8916 1.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -1.1796 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -1.9699 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -1.1818 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 -1.4575 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -0.6836 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.7753 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 0.2580 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 0.5318 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 1.4966 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.9851 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 2.4898 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 0.0879 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 -2.2669 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 2.5879 2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 1.4323 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -0.1207 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4688 -2.4756 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 -1.4025 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 2.2803 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 1.8768 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 3.5727 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 3.1692 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 4.0172 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 -0.1453 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -3.0350 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -1.9042 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -0.5519 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -2.1972 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4298 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -2.0857 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -0.7625 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 0.3683 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 0.1463 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -0.1233 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 1.6550 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 3.5651 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 -3.1511 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 2.7881 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4829 1.9587 2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2905 3.5236 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5391 0.7035 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 -3.4731 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4170 -1.5652 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 1.9494 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9437 1.2283 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 4.2330 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 3.5152 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 5.0233 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 13 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 25569930 > 1 > 3 125 100 14 130 152 29 101 92 91 79 21 69 15 163 133 22 60 156 110 136 85 162 61 57 18 46 34 148 154 145 17 63 165 169 137 16 49 142 56 157 25 126 64 172 54 45 146 5 104 123 170 128 147 78 67 121 19 93 20 28 44 119 111 39 33 124 32 167 27 138 134 88 48 159 76 144 81 164 166 149 66 87 23 116 4 158 2 108 105 1 36 43 106 109 8 150 35 160 114 42 95 89 102 139 122 41 47 129 75 58 68 161 70 135 112 120 30 65 6 143 90 103 86 151 11 131 37 132 155 82 74 117 53 83 77 140 7 71 97 141 98 12 168 96 115 31 127 9 62 38 13 51 26 84 99 52 55 94 73 24 107 113 40 10 80 59 50 153 171 72 118 > 39 1 1.5 11 0.36 12 0.36 13 0.57 14 -0.06 15 -0.3 16 -0.15 17 0.12 18 -0.3 2 -0.65 20 -0.15 21 0.26 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.85 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.55 7 0.05 8 0.06 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 5 7 14 15 16 18 rings 6 17 19 20 23 24 25 rings 6 22 26 27 28 29 30 rings 6 5 8 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 01862A8A00000003 > 78.1677 > 45.69 > 10670039 82 18261403208473077798 10864689 126 17903075530040509804 10939801 23 17974283524456947264 11101153 10 18409730686130719165 11135609 149 16341755885453119332 12107183 9 17393878458265316571 12422481 6 16951112955716676084 12596602 18 17167858716115916137 12664476 115 18343304756163914476 12925494 130 18265327301217659205 13402501 40 18270679882640056225 13561361 72 18334289868960509484 13911987 19 16773524363966838270 14068700 686 18412833486264147487 14223995 32 17974559209511307324 14251764 38 18410580578338363380 14415361 192 17096066092055283637 14739800 52 18335969909641740178 14840074 17 14979684311957452313 14932701 244 18343310240884878249 15001296 14 18260831530956862681 15419008 145 18188756289905488440 15537594 2 13542471946943337655 15961568 22 18337111271214933797 16067690 210 17676482882346641944 17844677 252 18411426085431221386 18393751 57 18272944825729218599 20691028 202 18125441904493807289 21315763 129 18410013217574478014 21315764 268 18410292501795828668 22956985 138 16888652243143974811 23398203 216 17842577153422512665 23516275 100 18193554695292555828 23569914 2 17836034062762640456 2747138 104 18115041795936669619 34797466 226 17917721213842777614 3552219 110 18059308625777900219 3918712 181 18187929520863646068 4144715 1 18336552620982874170 4197921 191 18113624503646120636 44249763 50 17844800593798353698 469060 322 17022905640445726997 497634 4 17917723387675958731 5283173 99 18411704249051086722 6086070 43 18198349442700173950 653340 110 18261672575837176517 > 588.68 17.1 4.45 1.55 8.11 3.57 -0.12 3.11 2.44 -3.11 0.32 2.03 0.68 3.29 > 1259.446 > 327.7 > 2 5 10 $$$$